(Z)-3-(4-bromophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile

C17H12BrN3O — CID 126395590

IUPAC(Z)-3-(4-bromophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCOc1ccc2nc(/C(C#N)=C\c3ccc(Br)cc3)[nH]c2c1
InChIInChI=1S/C17H12BrN3O/c1-22-14-6-7-15-16(9-14)21-17(20-15)12(10-19)8-11-2-4-13(18)5-3-11/h2-9H,1H3,(H,20,21)/b12-8-
InChIKeyHESIOKRHCGVRMA-WQLSENKSSA-N
MW354.21 g/mol
LogP4.40
Rot. Bonds3

About (Z)-3-(4-bromophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile

(Z)-3-(4-bromophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 126395590) has the molecular formula C17H12BrN3O and a molecular weight of 354.21 g/mol. Its IUPAC name is (Z)-3-(4-bromophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-bromophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
PubChem CID126395590
Molecular FormulaC17H12BrN3O
Molecular Weight354.21 g/mol
Exact Mass353.02
IUPAC Name(Z)-3-(4-bromophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCOc1ccc2nc(/C(C#N)=C\c3ccc(Br)cc3)[nH]c2c1
InChIInChI=1S/C17H12BrN3O/c1-22-14-6-7-15-16(9-14)21-17(20-15)12(10-19)8-11-2-4-13(18)5-3-11/h2-9H,1H3,(H,20,21)/b12-8-
InChIKeyHESIOKRHCGVRMA-WQLSENKSSA-N
XLogP4.40
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2850614
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 83475997
(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126395813
(Z)-3-(3-chlorophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126398296
(Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 126396585
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126397055
(E)-3-(5-bromo-2-phenylmethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 6240576
(Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126394392
(Z)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126398011
2-[4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126397816
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 86775933
(Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126395949

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-bromophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 126395590) is (Z)-3-(4-bromophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-bromophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-bromophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile is COc1ccc2nc(/C(C#N)=C\c3ccc(Br)cc3)[nH]c2c1.
What is the InChIKey of (Z)-3-(4-bromophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is HESIOKRHCGVRMA-WQLSENKSSA-N. The full InChI is InChI=1S/C17H12BrN3O/c1-22-14-6-7-15-16(9-14)21-17(20-15)12(10-19)8-11-2-4-13(18)5-3-11/h2-9H,1H3,(H,20,21)/b12-8-.
What are the key properties of (Z)-3-(4-bromophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?
(Z)-3-(4-bromophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 354.21 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 126395590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).